155 research outputs found
Structural, spectroscopic and quantum chemical studies on copper(II) complex of 4-ethoxy-2-methyl-5-(4-morpholiny1)-3(2H)-pyridazinone
No full textDede, Bulent/0000-0003-1416-7373WOS: 000442193700052The Cu(II) complex compound (Cu(C11H17N3O3)(2)CL2(H2O)(2)) was synthesized from reaction between the copper(II) chloride dihydrate and the 4-ethoxy-2-methyl-5-(4-morpholinyl)-3(2H)-pyridazinone. The Cu(II) complex compound in octahedral geometry was characterized using elementel analysis, FT-IR and UV-Vis. spectroscopic techniques. The molar conductance and magnetic susceptibility of the Cu(II) complex were experimentally investigated to confirm octahedral geometry. The quantum chemical computations for molecular geometric parameters, vibrational wavenumber, UV Vis. parameters, HOMO-LUMO investigations and NBO analysis of the complex compound were performed by using UHSEh1PBE functional in DFT method at the LanL2DZ basis set. The vibrational analysis was performed to determine metal-ligand bond and ligand vibrations. The HOMO and LUMO analyses were investigated to understand charge transfers and electronic transitions in the complex. The electronic configuration, natural charge and coordination environment of the Cu(II) metal ion was investigated via NBO analysis. The experimental results were compared with computed data. (C) 2018 Published by Elsevier B.V
Study on the 4-ethoxy-2-methyl-5-(4-morpholinyl)-3(2H)pyridazinone using FT-IR, H-1 and C-13 NMR, UV-vis spectroscopy, and DFT/HSEH1PBE method
No full textIn this work, the 4-ethoxy-2-methyl-5-(4-morpholinyl)-3(2H)-pyridazinone (or emarfazone, C11H17N3O3) compound, which has many biological functions, has been investigated using FT-IR, H-1 and C-13 NMR (in CDCl3 solvent), and UV-vis (in ethanol solvent) spectroscopic techniques. Furthermore, the optimized molecular structure, conformational analysis, vibrational frequencies and their assignments, H-1 and C-13 NMR chemical shift values (in gas phase and CHCl3 solvent), HOMO-LUMO, MEP (molecular electrostatic potential), NBO (natural bond orbital) analyses, and nonlinear optical (NLO) parameters of the title compound in the ground state have been explored by using DFT/HSEH1PBE method with the 6-311++ G(d, p) basis set. The electronic absorption maximum wavelengths and oscillator strengths (in gas phase and ethanol solvent) were also obtained at TD-DFT/HSEH1PBE level. A comparison among the experimental and calculated results at the mentioned level indicates that the vibrational frequencies and maximum electronic absorption wavelengths are in good agreement with each other
AN EVALUATION ON "ALEWI OCAKS" IN THE REGION OF DIYARBAKIR
No full textThe aim of this article is to present Alevi "ocaks" of Diyarbakir region and the present-day situation of these "ocaks". In this direction, this paper gives an outline of findings about them and a general evaluation of Alevi "ocaks" in the region. In the historical course of Alewism and "ocaks" in the region, their domains from past to present day in the context of the relationship between the spiritual leader ("dede") and aspirant, and their current status and places they have been spread on as a result of migrations have been attempted to be enlightened by using written and oral sources. During our fieldwork, it is seen that spiritual leader ("dede") and aspirant communities which are members of Alevi "ocaks" in the region have been spread out by migrations over a large area of Anatolia. As a result, considering that determination of contemporary ritual conditions of spiritual leader ("dede") and aspirant communities in question situated in places outside of Diyarbakir region, only short evaluations of this matter are done and the names of locations where Alevis have been spread out are given. Within this scope, first of all, it is determined that the distribution of spiritual leader ("dede") and aspirant communities that are members of Alevi "ocaks" in the region as "Villages connected to the center and districts of Diyarbakir" and as "Places outside of Diyabakir Province's boundaries" formed as a result of migrations. Second of all, it is discussed if spiritual leader ("dede") and aspirant communities that are members of Alevi "ocaks" in the region have been kept old bonds after those migrations, and in this context how much they are able to preserve their traditional structures
Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule
No full textIn this study, the 2-ethoxythiazole molecule (C5H7NSO) which is a member of the five-membered heterocyles with one nitrogen atom group has been investigated by using the experimental UV-vis (in three different solvents) and FT-IR spectral results as well as some magnetic properties. Furthermore, the calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, H-1 and C-13 NMR chemical shift values and natural bond orbitals (NBO) of the title molecule have been calculated at the B3LYP and HSEH1PBE levels of theory with the 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations are in good agreement with the experimental results. (C) 2017 Elsevier B.V. All rights reserved
Evaluation of Association Between Fluoro-D-Glucose Positron Emission Tomography Uptake with Right Ventricular Functions in Patients with Chronic Thromboembolic Pulmonary Hypertension
No full textClinical Impact of Preoperative Sentinel Lymph Node Imaging With SPECT/CT in the Management of Interscapular Malignant Melanoma
No full textA 31-year-old male patient with a biopsy-proven cutaneous malignant melanoma located in the interscapular area was referred to lymphoscintigraphy for preoperative sentinel lymph node mapping. Anterior and posterior planar images showed 3 hot spots suggesting left axillary sentinel nodes. Herein, we reported the contribution of preoperative SPECT/CT-guided sentinel lymph node excision on accurate staging, management, prognostic evaluation, and determination of the proper surgical positioning preoperatively
Reorganization and Risk: Environmental Change and Tribal Land Use in Marginal Landscapes of Southern Jordan
No full textabstract: This research on the early metal ages of the Wadi el-Hasa focuses on the
settlement systems and attempts to explain how social, economic and political
adjustments helped tribal groups survive under natural (i.e., climatic) and anthropogenic
(i.e., land degradation, erosion) stress factors. The shifting of subsistence base from
agropastoral to pastoral their reflections in site and population densities, diversity of site
types, levels of internal complexity and levels of social organization via the presence of
large settlements, like villages, which acted as economic and administrative centers
emerge as risk reduction mechanisms. The cycles of abandonment and resettlement are
evaluated within the concept of social reorganization and such changes are assessed as
parts of economic revitalization attempts. The social changes that emerge from such
shifts are evaluated from the perspective of the scale-free networks model and tested
through statistical methods, such as ANOVA, for spatial and temporal patterns while
patterns of land use and the impacts of changing climate and anthropogenic activities are
evaluated with GIS. Following the dimorphic society and heterarchic social organization
concepts, the discussion emphasizes that tribal groups adjust population density, range
and intensity of activities in marginal landscapes, like the Hasa, in order to prevent
environmental degradation. These patterns may change once these marginal landscapes
are integrated to more complex social organizations. Although this takes place in the
Hasa during the Iron Age, the research results imply that environmental degradation did
not take place possibly due to the continuation of extensive subsistence patterns, along
with the emergence of the long-distance caravan trade as a major economic incentive
The role of dual-phase Tc-99m MIBI in the evaluation of potentially operable lesions detected by bone scanning in fibrous dysplasia: a long-term prospective follow-up study
No full textPurpose The aim of this study was to determine the role of whole-body Tc-99m MOP bone scintigraphy (BSc) with dual-phase Tc-99m MIBI scintigraphy (DPMSc) in the assessment of fibrous dysplasia (FD) and the value of DPMSc in the detection of potentially operable lesions for guiding surgical treatment. Methods Twelve patients with histopathologically confirmed FD were evaluated with BSc and DPMSc. The patients were clinically followed up for a mean duration of 75 months. BSc images have been used as a guide to identify the site and the extent of the skeletal involvement The symptomatic lesions were evaluated with DPMSc. Results Forty-three lesions were evaluated in 12 patients. BSc showed increased uptake in all of the lesions, whereas DPMSc findings correlated more accurately with the symptoms. Fifteen symptomatic lesions showed increased Tc-99m MIBI uptake on DPMSc, especially in the early phase of DPMSc. The sensitivity, specificity and accuracy values for the early phase in detecting the symptomatic lesions were 100 and 93%, and for delayed phase were 100 and 98%, respectively. Conclusion BSc is useful in determining the site and extent of the skeletal involvement, especially in polyostotic FD. It seems that the potentially operable symptomatic lesions may be evaluated more accurately with DPMSc as compared with BSc. In addition, it seems that DPMSc findings correlate with the symptoms of FD, and this relationship may have a role in improving the preoperative assessment for guiding surgical treatment DPMSc could be useful in the work-up of symptomatic patients if our results are validated in a larger patient series. Nucl Med Commun 33:288-296 (C) 2012 Wolters Kluwer Health | Lippincott Williams & Wilkins
A novel Schiff base ligand and its metal complexes: Synthesis, characterization, theoretical calculations, catalase-like and catecholase-like enzymatic activities
No full textIn this study, a new Schiff base (H2L), which has not been recorded in the literature, and its metal complexes with general formula [ML].(H2O) [M: Cu(II) and Mn(II)] were synthesized and their structures were elucidated. Techniques such as 1H- and 13C-NMR, FT-IR, UV-vis, TG-DTG, molar conductivity, magnetic susceptibility, ICP-OES, and elemental analysis were used to characterize the structures of the Schiff base and metal complexes. According to the analysis's findings, the complexes' metal:ligand ratio was 1:1. Additionally, the 6-311G(d,p) and LANL2DZ basis sets of the DFT/B3LYP method were used to calculate the optimized molecular geometries of the H2L and its metal complexes, respectively. Additionally, the synthesized compounds' molecular electrostatic potential (MEP) diagrams, frontier molecular orbitals (HOMO-LUMO), chemical shift values for the 1H- and 13C-NMR, vibrational frequencies, and wavelengths of electronic transitions were all determined. Experimentally obtained results were verified with theoretical data that matched well. [CuL].(H2O) and [MnL].(H2O) were examined for their catalase-like and catecholase-like enzymatic activities using volumetric and spectrophotometric techniques, respectively. For this objective, the catalytic activities of the synthesized molecules in the disproporsion reaction of H2O2 in the presence of 1-methylimidazole and the oxidation reaction of 3,5-di-tert-butylcatechol to 3,5-di-tert-butylquinone in aerobic medium were investigated. According to the enzyme-like studies, [MnL].(H2O) was more catalytically active than [CuL].(H2O) in both of the mentioned reactions.(c) 2023 Elsevier B.V. All rights reserved.S?leyman Demirel University Scientific Research Projects Coordination Unit [3151 -YL -12]We would like to thank S?leyman Demirel University Scientific Research Projects Coordination Unit for supporting the work with the project number 3151 -YL -12
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